14KIW_KIW_A_500 2 RCSB PDB12061713223D 3Coordinates from PDB:4KIW:A:500 Model:1 without hydrogens 4 23 24 0 0 0 0 999 V2000 5 15.7040 21.4650 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 6 14.6030 21.7340 72.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 7 14.2840 22.8610 73.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 8 13.5450 20.6430 72.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 9 12.9040 20.5560 74.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 10 13.2140 19.7510 71.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12.2370 18.7740 72.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 12 11.7850 17.7510 71.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 13 11.0730 16.8040 71.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 14 12.1080 17.9260 69.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 15 11.6170 18.7050 73.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 16 11.9320 19.5840 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 17 11.2810 19.4240 75.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 18 11.1630 20.4530 76.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 19 12.0230 20.0700 77.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 20 12.5240 21.0750 78.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12.3030 18.7340 78.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 22 13.0900 18.3970 79.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 23 13.5950 19.4120 79.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 24 13.3100 20.7480 79.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25 13.7630 21.7310 80.4130 N 0 3 0 0 0 0 0 0 0 0 0 0 26 13.9710 22.9630 79.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 27 13.9490 21.5210 81.7560 O 0 5 0 0 0 0 0 0 0 0 0 0 28 14 13 1 0 0 0 0 29 14 15 1 0 0 0 0 30 13 12 1 0 0 0 0 31 3 2 2 0 0 0 0 32 5 12 2 0 0 0 0 33 5 4 1 0 0 0 0 34 12 11 1 0 0 0 0 35 2 4 1 0 0 0 0 36 2 1 1 0 0 0 0 37 15 16 2 0 0 0 0 38 15 17 1 0 0 0 0 39 4 6 2 0 0 0 0 40 16 20 1 0 0 0 0 41 11 7 2 0 0 0 0 42 17 18 2 0 0 0 0 43 6 7 1 0 0 0 0 44 7 8 1 0 0 0 0 45 20 21 1 0 0 0 0 46 20 19 2 0 0 0 0 47 10 8 2 0 0 0 0 48 21 22 2 0 0 0 0 49 21 23 1 0 0 0 0 50 18 19 1 0 0 0 0 51 8 9 1 0 0 0 0 52M CHG 2 21 1 23 -1 53A 1 54OAA 55A 2 56CAP 57A 3 58OAC 59A 4 60CAT 61A 5 62CAJ 63A 6 64CAM 65A 7 66CAU 67A 8 68CAQ 69A 9 70OAD 71A 10 72OAB 73A 11 74CAK 75A 12 76CAS 77A 13 78NAO 79A 14 80CAN 81A 15 82CAR 83A 16 84CAL 85A 17 86CAH 87A 18 88CAG 89A 19 90CAI 91A 20 92CAV 93A 21 94NAW 95A 22 96OAF 97A 23 98OAE 99M END 100> <InstanceId> 1014KIW_KIW_A_500 102 103> <ChemCompId> 104KIW 105 106> <PdbId> 1074KIW 108 109> <ChainId> 110A 111 112> <ResidueNumber> 113500 114 115> <InsertionCode> 116 117 118> <Model> 1191 120 121> <AltIds> 122 123 124> <MissingHeavyAtoms> 1250 126 127> <ObservedFormula> 128C15 N2 O6 129 130> <Name> 1315-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid 132 133> <SystematicName> 1345-[(3-nitrophenyl)methylamino]benzene-1,3-dicarboxylic acid 135 136> <Synonyms> 137 138 139> <Type> 140NON-POLYMER 141 142> <Formula> 143C15 H12 N2 O6 144 145> <MolecularWeight> 146316.266 147 148> <ModifiedDate> 1492014-05-09 150 151> <Parent> 152 153 154> <OneLetterCode> 155 156 157> <SubcomponentList> 158 159 160> <AmbiguousFlag> 161N 162 163> <InChI> 164InChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21) 165 166> <InChIKey> 167OJGIZUUIUXRITB-UHFFFAOYSA-N 168 169> <SMILES> 170c1cc(cc(c1)[N+](=O)[O-])CNc2cc(cc(c2)C(=O)O)C(=O)O 171 172$$$$ 173